[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

C23H18ClF4N5OS — CID 19441498

IUPAC[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESO=C(c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C23H18ClF4N5OS/c24-16-10-15(25)4-3-14(16)13-31-5-7-32(8-6-31)22(34)18-12-21-29-17(19-2-1-9-35-19)11-20(23(26,27)28)33(21)30-18/h1-4,9-12H,5-8,13H2
InChIKeyUNTUPFHZIHKXML-UHFFFAOYSA-N
MW523.94 g/mol
LogP5.23
Rot. Bonds4

About [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 19441498) has the molecular formula C23H18ClF4N5OS and a molecular weight of 523.94 g/mol. Its IUPAC name is [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID19441498
Molecular FormulaC23H18ClF4N5OS
Molecular Weight523.94 g/mol
Exact Mass523.09
IUPAC Name[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESO=C(c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C23H18ClF4N5OS/c24-16-10-15(25)4-3-14(16)13-31-5-7-32(8-6-31)22(34)18-12-21-29-17(19-2-1-9-35-19)11-20(23(26,27)28)33(21)30-18/h1-4,9-12H,5-8,13H2
InChIKeyUNTUPFHZIHKXML-UHFFFAOYSA-N
XLogP5.23
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.94
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19441737
[4-(furan-2-ylmethyl)piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 19441516
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 19297003
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 19441424
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 19294980
3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 68953040
(4-benzhydrylpiperazin-4-ium-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 5189059
[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 51548437
[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19327295
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 19329488
(3,5-dimethylpyrazol-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 4771724
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(2H-triazol-4-yl)methanone
CID 56817573

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 19441498) is [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is O=C(c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)N1CCN(Cc2ccc(F)cc2Cl)CC1.
What is the InChIKey of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is UNTUPFHZIHKXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF4N5OS/c24-16-10-15(25)4-3-14(16)13-31-5-7-32(8-6-31)22(34)18-12-21-29-17(19-2-1-9-35-19)11-20(23(26,27)28)33(21)30-18/h1-4,9-12H,5-8,13H2.
What are the key properties of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 523.94 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 19441498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).